(6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C40H35N5O5S2 — CID 173393459

IUPAC(6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCON=C(C(=O)NC1C(=O)N2CC(C=Cc3ccccc3)(C(=O)O)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C40H35N5O5S2/c1-50-44-32(34(46)42-33-35(47)45-25-39(37(48)49,26-52-36(33)45)23-22-27-14-6-2-7-15-27)31-24-51-38(41-31)43-40(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-24,33,36H,25-26H2,1H3,(H,41,43)(H,42,46)(H,48,49)/t33?,36-,39?/m1/s1
InChIKeyBEBJBASQDTVJJY-HXTJYNILSA-N
MW729.88 g/mol
LogP6.08
Rot. Bonds12

About (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173393459) has the molecular formula C40H35N5O5S2 and a molecular weight of 729.88 g/mol. Its IUPAC name is (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID173393459
Molecular FormulaC40H35N5O5S2
Molecular Weight729.88 g/mol
Exact Mass729.21
IUPAC Name(6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCON=C(C(=O)NC1C(=O)N2CC(C=Cc3ccccc3)(C(=O)O)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C40H35N5O5S2/c1-50-44-32(34(46)42-33-35(47)45-25-39(37(48)49,26-52-36(33)45)23-22-27-14-6-2-7-15-27)31-24-51-38(41-31)43-40(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-24,33,36H,25-26H2,1H3,(H,41,43)(H,42,46)(H,48,49)/t33?,36-,39?/m1/s1
InChIKeyBEBJBASQDTVJJY-HXTJYNILSA-N
XLogP6.08
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-3-[2-(6-methyl-5H-imidazo[5,1-b][1,3]thiazol-3-yl)ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173322503
(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173265191
(4-methoxyphenyl)methyl (6R)-3-(3-hydroxyprop-1-enyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173339435
(6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420531
benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173369001
sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride
CID 173386781
(4-methoxyphenyl)methyl (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173341216
(6R,7R)-3-(iodomethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57070927
(6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15166627
methyl (6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88711973
benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173387230
benzhydryl (6R)-3-hydroxy-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139618558

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173393459) is (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(C(=O)NC1C(=O)N2CC(C=Cc3ccccc3)(C(=O)O)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is BEBJBASQDTVJJY-HXTJYNILSA-N. The full InChI is InChI=1S/C40H35N5O5S2/c1-50-44-32(34(46)42-33-35(47)45-25-39(37(48)49,26-52-36(33)45)23-22-27-14-6-2-7-15-27)31-24-51-38(41-31)43-40(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-24,33,36H,25-26H2,1H3,(H,41,43)(H,42,46)(H,48,49)/t33?,36-,39?/m1/s1.
What are the key properties of (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 729.88 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173393459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).